2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid

C10H13ClN2O2S — CID 60929641

IUPAC2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C10H13ClN2O2S/c11-9-2-1-7(5-13-9)6-16-4-3-8(12)10(14)15/h1-2,5,8H,3-4,6,12H2,(H,14,15)
InChIKeyIVSVLRNRRLSTCN-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.77
Rot. Bonds6

About 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid

2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 60929641) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID60929641
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C10H13ClN2O2S/c11-9-2-1-7(5-13-9)6-16-4-3-8(12)10(14)15/h1-2,5,8H,3-4,6,12H2,(H,14,15)
InChIKeyIVSVLRNRRLSTCN-UHFFFAOYSA-N
XLogP1.77
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid (CID 60929641) is 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid is NC(CCSCc1ccc(Cl)nc1)C(=O)O.
What is the InChIKey of 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is IVSVLRNRRLSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c11-9-2-1-7(5-13-9)6-16-4-3-8(12)10(14)15/h1-2,5,8H,3-4,6,12H2,(H,14,15).
What are the key properties of 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid?
2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 260.75 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).